2,3-Diaminobut-2-enedinitrile - ≥97% , CAS No.18514-52-8

CAS: 18514-52-8 Cat. No.: D1347872 Summenformel: C₄H₄N₄ Molekulargewicht: 108.1 PubChem CID: 2795571

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

C(#N)C(=C(C#N)N)N

IUPAC Name

(E)-2,3-diaminobut-2-enedinitrile

InChIKey

DPZSNGJNFHWQDC-ONEGZZNKSA-N

INCHI

1S/C4H4N4/c5-1-3(7)4(8)2-6/h7-8H2/b4-3+

Isomere SMILES

C(#N)/C(=C(/C#N)\N)/N

PubChem CID

2795571

Molekulargewicht

108.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Klasse Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Klasse: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Enamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Enamine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Amine - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Molekulargewicht: 108.100 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 108.044 Da
• Monoisotopic Mass: 108.044 Da
• Topological Polar Surface Area: 99.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 183.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1